
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 10:55:28 2023
Arch:   x86_64
Pid:    86280
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.06 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  371 bands from LCAO basis set

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    AuPd      Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Au   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:57:16  -151.390770
iter:   2 10:57:54  -144.868168  -1.30  -1.20
iter:   3 10:58:32  -161.593837  -1.40  -1.25
iter:   4 10:59:09  -135.035479  -1.50  -1.20
iter:   5 10:59:47  -125.319645  -0.73  -1.33
iter:   6 11:00:27  -120.291904  -1.77  -1.66
iter:   7 11:01:06  -119.241159  -2.05  -1.77
iter:   8 11:01:45  -120.272413  -1.98  -1.85
iter:   9 11:02:24  -117.731392  -2.56  -1.90
iter:  10 11:03:03  -117.513536  -2.90  -2.03
iter:  11 11:03:44  -117.338684  -2.75  -2.08
iter:  12 11:04:23  -117.092723  -2.63  -2.19
iter:  13 11:05:01  -116.991582  -3.17  -2.33
iter:  14 11:05:41  -117.010285c -3.77  -2.49
iter:  15 11:06:20  -116.986454c -3.71  -2.55
iter:  16 11:06:58  -116.926474c -3.68  -2.66
iter:  17 11:07:36  -116.922641c -4.26  -3.08
iter:  18 11:08:15  -116.921158c -4.97  -3.25
iter:  19 11:08:56  -116.920586c -4.97  -3.29
iter:  20 11:09:36  -116.920210c -5.11  -3.44
iter:  21 11:10:13  -116.921121c -5.54  -3.60
iter:  22 11:10:52  -116.919809c -5.96  -3.61
iter:  23 11:11:31  -116.919649c -6.00  -3.75
iter:  24 11:12:08  -116.919414c -5.83  -3.83
iter:  25 11:12:47  -116.919344c -6.33  -3.93
iter:  26 11:13:32  -116.919456c -6.69  -3.98
iter:  27 11:14:26  -116.919464c -6.74  -4.14c
iter:  28 11:15:12  -116.919719c -6.76  -4.16c
iter:  29 11:15:52  -116.919564c -7.24  -4.28c
iter:  30 11:16:38  -116.919548c -7.50c -4.44c

Converged after 30 iterations.

Dipole moment: (-2.598705, -0.019229, 0.076985) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -181.335141
Potential:      +12.276732
External:        +0.000000
XC:             +56.088219
Entropy (-ST):   -2.170453
Local:           -2.864132
--------------------------
Free energy:   -118.004775
Extrapolated:  -116.919548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34729    1.44269
  0   304     -0.30620    1.26374
  0   305     -0.27596    1.11838
  0   306     -0.25338    1.00603

  1   303     -0.29193    1.19621
  1   304     -0.27678    1.12243
  1   305     -0.27406    1.10898
  1   306     -0.23812    0.92984


Fermi level: -0.25217

No gap

Forces in eV/Ang:
  0 Pd    0.06758   -0.06558    0.18282
  1 Pd   -0.19498   -0.06801    0.05447
  2 Pd    0.29208   -0.25910   -0.05947
  3 Pd   -0.24319   -0.01680   -0.31090
  4 Pd   -0.13771    0.14333   -0.02532
  5 Pd   -0.26923   -0.10863    0.14080
  6 Pd   -0.03034   -0.15744    0.19301
  7 Pd   -0.11934    0.11027    0.45145
  8 Pd   -0.02410    0.01066   -0.23705
  9 Pd   -0.00407   -0.14145   -0.05063
 10 Pd    0.19429    0.06161    0.04586
 11 Pd   -0.07672    0.07611    0.15998
 12 Pd    0.01530    0.25252   -0.30276
 13 Pd   -0.28837    0.01081   -0.38350
 14 Au    0.01099   -0.18447    0.18503
 15 Au   -0.18086    0.17127   -0.01426
 16 Pd   -0.14766    0.15408    0.30920
 17 Pd    0.00300   -0.10803    0.38030
 18 Pd   -0.15608   -0.00603   -0.01544
 19 Pd    0.00386    0.13388   -0.02024
 20 Au   -0.00025   -0.00310   -0.58576
 21 Pd   -0.07105   -0.19765    0.03903
 22 Au    0.29200   -0.29030   -0.68251
 23 Au   -0.40220   -0.40270   -0.10274
 24 Pd    0.25423   -0.29798   -0.08425
 25 Au    0.17710    0.00040    0.18498
 26 Pd    0.25284   -0.24524    0.30627
 27 Pd    0.04159   -0.03526    0.34778
 28 Pd    0.11510   -0.00923    0.21138
 29 Pd    0.02491    0.00613   -0.20987
 30 Pd    0.00617   -0.02173   -0.27725
 31 Au   -0.28376    0.29505   -0.68058
 32 Pd    0.06555    0.19173    0.04626
 33 Pd   -0.00550    0.28808   -0.34079
 34 Au    0.39917    0.40878   -0.10749
 35 Au    0.00574   -0.02154    0.38778
 36 Pd    0.13277    0.26387    0.15837
 37 Pd    0.15394    0.03815    0.44230
 38 Pd   -0.00094    0.00163    0.49865
 39 Pd    0.14337   -0.00065   -0.00656
 40 Pd   -0.00400    0.02221   -0.24748

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    | Pd Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 |    | Pd AuPd   Pd Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd   Pd PdAu   Pd |  
 |    |Pd Pd     Pd Au    |  
 |    |    Pd        Au   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.994967   -0.006558   10.018282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974158    1.998646   10.005447    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017417    1.979537   11.999500    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969338   -0.001680   11.974357    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974438    0.014333   14.008363    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966734    1.994584   14.024975    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985175    1.989704   16.035643    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981723    0.011027   16.061487    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985799    0.001066   17.998084    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993250    1.991302   18.016726    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007638    4.017056   10.004586    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985985    6.023953   10.015998    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989740    6.041595   11.975172    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964820    4.011976   11.967097    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.989308    3.992448   14.029398    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975570    6.033470   14.009469    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973443    6.031751   16.047262    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993957    4.000091   16.054372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972601    4.010292   18.020246    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994043    6.029730   18.019766    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993631    4.010585   19.968661    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991999   -0.019765   10.003903    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.011962    1.976418    9.931749    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.958884    1.965178   11.995174    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.008184   -0.029798   11.997022    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.016813    0.000040   14.029392    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.008046    1.980924   14.041522    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003263    2.001922   16.051121    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994272   -0.000923   16.037480    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001594    0.000613   18.000802    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983379    2.003274   17.994064    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.970728    4.040399    9.931942    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989317    6.035516   10.004626    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998554    6.045150   11.971368    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.022679    4.051773   11.994698    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999678    4.008741   14.049673    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996039    6.042730   14.026732    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014498    6.020157   16.060572    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982668    4.011058   16.066207    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013441    4.010830   18.021134    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982361    6.018563   17.997042    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:45  -143.414525  -1.10
iter:   2 11:18:29  -271.256859  -0.39  -1.50
iter:   3 11:19:14  -129.549321  -1.22  -1.09
iter:   4 11:19:59  -119.008090  -1.70  -1.80
iter:   5 11:20:43  -118.178939  -2.54  -2.13
iter:   6 11:21:29  -118.316201  -2.66  -2.20
iter:   7 11:22:16  -117.443585  -2.95  -2.15
iter:   8 11:23:03  -117.294138  -3.02  -2.45
iter:   9 11:23:51  -117.250768c -3.81  -2.65
iter:  10 11:24:38  -117.239233c -3.80  -2.76
iter:  11 11:25:25  -117.232610c -4.45  -2.92
iter:  12 11:26:12  -117.226931c -4.23  -2.99
iter:  13 11:26:59  -117.228701c -4.65  -3.19
iter:  14 11:27:47  -117.229844c -5.02  -3.21
iter:  15 11:28:34  -117.226846c -5.25  -3.29
iter:  16 11:29:21  -117.226182c -5.06  -3.35
iter:  17 11:30:09  -117.226549c -5.23  -3.62
iter:  18 11:30:57  -117.226269c -5.67  -3.73
iter:  19 11:31:44  -117.226274c -6.05  -3.82
iter:  20 11:32:31  -117.225742c -6.12  -3.85
iter:  21 11:33:19  -117.226218c -6.62  -3.94
iter:  22 11:34:06  -117.225752c -6.43  -3.91
iter:  23 11:34:54  -117.225705c -6.59  -4.08c
iter:  24 11:35:42  -117.225709c -6.71  -4.18c
iter:  25 11:36:22  -117.225687c -6.95  -4.27c
iter:  26 11:37:06  -117.225821c -7.19  -4.31c
iter:  27 11:37:53  -117.225682c -7.49c -4.35c

Converged after 27 iterations.

Dipole moment: (-1.291038, 1.411951, 0.090359) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -185.647396
Potential:      +15.915403
External:        +0.000000
XC:             +56.546594
Entropy (-ST):   -2.191831
Local:           -2.944367
--------------------------
Free energy:   -118.321598
Extrapolated:  -117.225682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34133    1.40924
  0   304     -0.30896    1.26630
  0   305     -0.27746    1.11488
  0   306     -0.25605    1.00834

  1   303     -0.30605    1.25274
  1   304     -0.27714    1.11329
  1   305     -0.27358    1.09569
  1   306     -0.22905    0.87397


Fermi level: -0.25439

No gap

Forces in eV/Ang:
  0 Pd    0.03715   -0.03522   -0.11502
  1 Pd   -0.08284   -0.02463   -0.13914
  2 Pd   -0.10841   -0.00032   -0.03562
  3 Pd   -0.03257   -0.09277    0.04017
  4 Pd    0.02480   -0.00963    0.06696
  5 Pd    0.01696   -0.06690    0.12789
  6 Pd    0.01581   -0.00318    0.11547
  7 Pd    0.01491   -0.02644    0.05189
  8 Pd   -0.04822    0.01519    0.05822
  9 Pd   -0.02042   -0.10936    0.06387
 10 Pd    0.04635   -0.01004   -0.09372
 11 Pd   -0.07296    0.07425   -0.05514
 12 Pd    0.09111    0.03511    0.04110
 13 Pd    0.06625    0.04503    0.01041
 14 Au    0.00629    0.04922    0.14939
 15 Au   -0.01173    0.03092    0.07350
 16 Pd    0.04056   -0.01936    0.03065
 17 Pd   -0.03766    0.03707    0.13962
 18 Pd   -0.10884   -0.01207    0.03864
 19 Pd   -0.01429    0.11219    0.02177
 20 Au   -0.00533   -0.00578   -0.37953
 21 Pd    0.00321   -0.05339   -0.09691
 22 Au   -0.00348    0.00381   -0.17049
 23 Au    0.20845    0.20726   -0.09872
 24 Pd   -0.00363    0.10296   -0.04633
 25 Au   -0.06644   -0.02598    0.13444
 26 Pd   -0.03687    0.04959   -0.05279
 27 Pd   -0.01719   -0.03078    0.06398
 28 Pd    0.01592   -0.00035    0.07445
 29 Pd    0.04561    0.01205    0.01009
 30 Pd    0.02310   -0.05844   -0.01847
 31 Au    0.03567   -0.02435   -0.22331
 32 Pd    0.02204    0.08221   -0.14525
 33 Pd   -0.04051   -0.06910    0.03913
 34 Au   -0.20717   -0.20360   -0.08895
 35 Au    0.04352   -0.02102   -0.09407
 36 Pd    0.05406   -0.03017    0.11965
 37 Pd   -0.05657    0.02529    0.05877
 38 Pd    0.04549    0.00266    0.07774
 39 Pd    0.10929   -0.00931    0.08811
 40 Pd    0.01577    0.05795    0.04324

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    | Pd Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      PdPd   Au |  
 |    |Pd Pd     Au Pd    |  
 |    |  PdAuPd   Pd Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd   Pd Pd     Pd |  
 |    |Pd Pd     Pd Au    |  
 |    |    Pd        Au   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.999909   -0.011266   10.009025    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.962455    1.995012    9.991680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010539    1.975510   11.994844    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.962170   -0.011678   11.973781    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974919    0.015532   14.015002    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.964363    1.985886   14.040571    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986366    1.986943   16.050742    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981448    0.009952   16.073894    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980365    0.002825   18.000541    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991043    1.977640   18.022651    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.015499    4.016952    9.995455    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.977143    6.032921   10.012676    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999541    6.049173   11.974819    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.967330    4.016869   11.962278    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.990137    3.994771   14.047934    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.971551    6.039356   14.016965    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975425    6.032094   16.055246    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990050    4.002318   16.074892    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.958768    4.008932   18.024064    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992603    6.043572   18.021740    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993068    4.009931   19.919788    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991241   -0.028417    9.994331    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.016098    1.972342    9.903328    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.974567    1.980728   11.983227    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.011723   -0.023583   11.990860    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.012569   -0.002681   14.046358    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.008073    1.982349   14.040701    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002100    1.998147   16.063199    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997718   -0.001102   16.048555    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006766    0.001972   17.998626    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985899    1.996803   17.987851    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.970098    4.042392    9.898007    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992641    6.047102    9.990090    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.994217    6.042337   11.970222    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.007084    4.036701   11.983703    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.004336    4.006202   14.045775    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.003761    6.043630   14.041734    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010932    6.023400   16.073561    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987429    4.011362   16.082056    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.027125    4.009842   18.030283    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983956    6.024988   17.997766    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:39:06  -126.969189  -1.91
iter:   2 11:39:54  -190.719370  -0.98  -1.74
iter:   3 11:40:41  -123.378885  -1.65  -1.30
iter:   4 11:41:28  -117.692863  -2.12  -1.96
iter:   5 11:42:14  -117.452449  -3.08  -2.47
iter:   6 11:43:01  -117.445965c -3.42  -2.62
iter:   7 11:43:47  -117.327074c -3.73  -2.55
iter:   8 11:44:33  -117.317950c -3.86  -2.88
iter:   9 11:45:13  -117.298103c -4.34  -2.88
iter:  10 11:45:58  -117.293008c -4.55  -3.10
iter:  11 11:46:45  -117.289501c -5.05  -3.27
iter:  12 11:47:34  -117.291971c -5.33  -3.49
iter:  13 11:48:20  -117.288909c -5.24  -3.42
iter:  14 11:49:10  -117.288757c -5.73  -3.68
iter:  15 11:50:20  -117.288316c -5.89  -3.88
iter:  16 11:51:12  -117.287895c -5.98  -3.59
iter:  17 11:52:02  -117.288080c -6.17  -3.98
iter:  18 11:52:55  -117.288034c -6.62  -4.29c
iter:  19 11:53:52  -117.288315c -6.77  -4.24c
iter:  20 11:54:43  -117.288216c -7.03  -4.33c
iter:  21 11:55:31  -117.288297c -7.23  -4.54c
iter:  22 11:56:18  -117.288126c -7.31  -4.54c
iter:  23 11:57:08  -117.288186c -7.69c -4.71c

Converged after 23 iterations.

Dipole moment: (-0.927307, 2.187427, 0.089661) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -191.027333
Potential:      +20.513855
External:        +0.000000
XC:             +57.186888
Entropy (-ST):   -2.191975
Local:           -2.865608
--------------------------
Free energy:   -118.384173
Extrapolated:  -117.288186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34215    1.39814
  0   304     -0.31231    1.26572
  0   305     -0.28105    1.11541
  0   306     -0.25928    1.00712

  1   303     -0.31323    1.26999
  1   304     -0.28197    1.11996
  1   305     -0.27552    1.08806
  1   306     -0.22792    0.85143


Fermi level: -0.25786

No gap

Forces in eV/Ang:
  0 Pd    0.01024   -0.00874   -0.11215
  1 Pd   -0.01759   -0.02817   -0.04155
  2 Pd   -0.02542    0.05351   -0.00545
  3 Pd    0.09515    0.08708    0.04100
  4 Pd   -0.01076    0.01386    0.06189
  5 Pd    0.03619   -0.00089    0.01670
  6 Pd    0.00577    0.00547    0.04004
  7 Pd   -0.00996   -0.02053    0.03027
  8 Pd   -0.03238   -0.00330    0.10735
  9 Pd   -0.00616   -0.10699    0.04306
 10 Pd   -0.00331    0.01062   -0.02880
 11 Pd   -0.01902    0.02077   -0.08341
 12 Pd   -0.08516   -0.09599    0.04671
 13 Pd    0.02715   -0.02563    0.01737
 14 Au   -0.00812    0.00160   -0.01492
 15 Au    0.03335   -0.05193    0.08068
 16 Pd    0.03643    0.00006    0.04907
 17 Pd    0.04027    0.01794    0.09149
 18 Pd   -0.10194   -0.00063    0.03862
 19 Pd   -0.01560    0.10787    0.02399
 20 Au   -0.01155   -0.00071   -0.16753
 21 Pd   -0.01518   -0.00537   -0.02960
 22 Au    0.00683   -0.00683   -0.14379
 23 Au   -0.00634   -0.00834   -0.08014
 24 Pd   -0.05430    0.02422   -0.00688
 25 Au   -0.00016    0.02774   -0.02902
 26 Pd   -0.01513    0.00888    0.02135
 27 Pd   -0.00811    0.04416    0.01218
 28 Pd    0.00736    0.00777   -0.01085
 29 Pd    0.03928    0.00873    0.07955
 30 Pd    0.00762   -0.04595    0.05872
 31 Au   -0.00385    0.01294   -0.15310
 32 Pd    0.02610    0.01660   -0.04408
 33 Pd    0.02755   -0.02925    0.01704
 34 Au    0.01158    0.00703   -0.08501
 35 Au   -0.02937    0.01631    0.04338
 36 Pd    0.00845   -0.03329    0.00833
 37 Pd   -0.02953   -0.05625    0.01135
 38 Pd   -0.02893   -0.00208   -0.00330
 39 Pd    0.11286   -0.00748    0.02847
 40 Pd    0.01238    0.04589    0.08560

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    | Pd Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      PdPd   Au |  
 |    |Pd Pd     Au Pd    |  
 |    | Pd AuPd   Pd Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd   Pd Pd     Pd |  
 |    |Pd Pd     Pd Au    |  
 |    |    Pd        Au   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.004572   -0.015568    9.988612    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.952168    1.988435    9.978325    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004871    1.979492   11.991094    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970636   -0.004517   11.977501    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972726    0.019143   14.027594    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966652    1.980261   14.052532    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987678    1.985217   16.066187    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979074    0.007047   16.088068    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.972457    0.003379   18.016150    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988895    1.953485   18.031922    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.020593    4.018847    9.986477    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.968979    6.041408    9.999612    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.992543    6.040871   11.979552    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.970862    4.015875   11.959722    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.989472    3.995111   14.057156    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.973076    6.036072   14.032860    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980927    6.033275   16.068831    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993826    4.005491   16.102081    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.935166    4.008050   18.031745    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989541    6.067908   18.026224    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991059    4.009445   19.864470    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988140   -0.035242    9.984949    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.021247    1.967238    9.862170    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.979728    1.985519   11.964207    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.007325   -0.018495   11.985910    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.011332   -0.000107   14.052641    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.007479    1.982876   14.045338    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000531    2.002324   16.073873    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.001436   -0.000119   16.054424    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.015549    0.004043   18.007769    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.988449    1.986345   17.991276    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.967375    4.047273    9.852450    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.998727    6.057158    9.975889    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.995833    6.038325   11.969919    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.002721    4.032019   11.964464    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.002629    4.007059   14.052467    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.010112    6.040922   14.052250    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.005608    6.017173   16.085219    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985804    4.011235   16.093501    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052167    4.008195   18.039473    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986628    6.035417   18.009158    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:58:19  -126.027722  -1.88
iter:   2 11:59:08  -185.192671  -1.03  -1.77
iter:   3 11:59:54  -122.903605  -1.69  -1.32
iter:   4 12:00:39  -117.691462  -2.14  -1.98
iter:   5 12:01:27  -117.481657  -3.14  -2.48
iter:   6 12:02:15  -117.484707c -3.46  -2.63
iter:   7 12:03:01  -117.357976c -3.75  -2.55
iter:   8 12:03:47  -117.357696c -3.99  -2.94
iter:   9 12:04:36  -117.340464c -4.46  -2.87
iter:  10 12:05:24  -117.332029c -4.47  -3.05
iter:  11 12:06:09  -117.328708c -4.92  -3.26
iter:  12 12:06:57  -117.327979c -5.05  -3.52
iter:  13 12:07:46  -117.331912c -5.41  -3.55
iter:  14 12:08:33  -117.327430c -5.58  -3.43
iter:  15 12:09:20  -117.327086c -6.09  -3.63
iter:  16 12:10:09  -117.327072c -5.83  -3.76
iter:  17 12:10:55  -117.327281c -6.19  -4.01c
iter:  18 12:11:44  -117.327140c -6.40  -4.07c
iter:  19 12:12:30  -117.326965c -6.57  -4.29c
iter:  20 12:13:18  -117.326873c -7.03  -4.57c
iter:  21 12:14:07  -117.326961c -7.34  -4.60c
iter:  22 12:14:55  -117.326945c -7.49c -4.64c

Converged after 22 iterations.

Dipole moment: (-0.539195, 1.807851, 0.087868) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -196.585491
Potential:      +25.142508
External:        +0.000000
XC:             +58.088420
Entropy (-ST):   -2.187487
Local:           -2.878639
--------------------------
Free energy:   -118.420688
Extrapolated:  -117.326945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34578    1.38131
  0   304     -0.31932    1.26299
  0   305     -0.28846    1.11448
  0   306     -0.26737    1.00954

  1   303     -0.32498    1.28910
  1   304     -0.29213    1.13259
  1   305     -0.28381    1.09150
  1   306     -0.23149    0.83178


Fermi level: -0.26546

No gap

Forces in eV/Ang:
  0 Pd   -0.00122   -0.00113   -0.00287
  1 Pd    0.01885   -0.00105   -0.00969
  2 Pd   -0.00606    0.01033   -0.00957
  3 Pd   -0.00172    0.01603    0.03426
  4 Pd    0.01377   -0.01033   -0.02125
  5 Pd    0.02114    0.05689   -0.02393
  6 Pd    0.01408    0.03888   -0.01525
  7 Pd    0.01852    0.00701   -0.03252
  8 Pd   -0.02803   -0.00829    0.12244
  9 Pd    0.00670   -0.07058    0.01918
 10 Pd   -0.01227    0.00961   -0.02151
 11 Pd    0.00819   -0.01214   -0.01073
 12 Pd   -0.01664    0.00069    0.03144
 13 Pd    0.03788   -0.02040   -0.01015
 14 Au    0.00772   -0.03834   -0.03679
 15 Au    0.00720   -0.02045   -0.01776
 16 Pd   -0.00914   -0.01829    0.02868
 17 Pd    0.00363   -0.02549    0.06420
 18 Pd   -0.07133    0.00288    0.01107
 19 Pd   -0.00011    0.06565    0.04391
 20 Au   -0.00603    0.00784    0.03620
 21 Pd   -0.00894    0.01092   -0.01936
 22 Au   -0.00334   -0.00090   -0.05022
 23 Au   -0.01962    0.01163   -0.04657
 24 Pd   -0.00663    0.00737   -0.01154
 25 Au    0.03062    0.00846   -0.04763
 26 Pd   -0.02595    0.03241   -0.00279
 27 Pd   -0.00480    0.01153   -0.01178
 28 Pd   -0.03770   -0.01936   -0.04049
 29 Pd    0.03596   -0.00278    0.07852
 30 Pd   -0.00773   -0.03001    0.10097
 31 Au   -0.01851    0.01927   -0.02438
 32 Pd    0.00475   -0.01640   -0.00938
 33 Pd    0.01687   -0.03677   -0.01538
 34 Au   -0.00572    0.01667   -0.04078
 35 Au   -0.00425   -0.01923   -0.00773
 36 Pd   -0.04213   -0.02225   -0.03561
 37 Pd    0.03208    0.00143   -0.00151
 38 Pd   -0.01062    0.00887   -0.06558
 39 Pd    0.07892   -0.00370    0.01838
 40 Pd   -0.00194    0.03406    0.08142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    | Pd Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      Pd Pd     |  
 |    |Pd Pd     Au Pd    |  
 |    | Pd AuPd   Pd Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd   Pd PdAu   Pd |  
 |    |Pd Pd     Pd Au    |  
 |    |    Pd        Au   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.006434   -0.017604    9.981727    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.950005    1.985997    9.971534    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001782    1.981010   11.988110    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.971240   -0.002201   11.982575    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973930    0.019018   14.029057    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.969402    1.984784   14.055032    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990011    1.989284   16.070668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980746    0.007139   16.089752    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965917    0.002726   18.036276    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988871    1.935874   18.037675    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.021685    4.020613    9.979984    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.966513    6.043462    9.994493    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990157    6.040247   11.984557    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976866    4.013746   11.956685    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.990449    3.990424   14.057783    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.973624    6.033637   14.035762    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981332    6.031367   16.077529    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994644    4.003244   16.120904    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.917560    4.007982   18.035733    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988523    6.084946   18.033382    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.989673    4.010238   19.846932    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986011   -0.037078    9.978558    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.023006    1.964950    9.840129    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.980645    1.990394   11.951332    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.006102   -0.015493   11.982107    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.014476    0.001220   14.050861    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.004150    1.987265   14.046264    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999355    2.004265   16.077235    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998105   -0.002427   16.052557    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023306    0.004427   18.019816    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.988494    1.978734   18.004103    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.963947    4.051573    9.831786    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.001471    6.059560    9.968793    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997753    6.032296   11.967388    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.998716    4.030941   11.952434    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.002382    4.004353   14.052851    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.007563    6.037683   14.052780    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007992    6.016318   16.090388    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984758    4.012408   16.090764    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.071095    4.007137   18.045647    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987303    6.043540   18.022584    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:16:05  -118.120117  -2.47
iter:   2 12:16:54  -124.898246  -2.16  -2.27
iter:   3 12:17:43  -117.722957  -2.51  -1.82
iter:   4 12:18:32  -117.358081  -3.32  -2.49
iter:   5 12:19:22  -117.357073  -3.99  -3.04
iter:   6 12:20:11  -117.344839c -4.61  -3.03
iter:   7 12:21:00  -117.343320c -4.93  -3.29
iter:   8 12:21:49  -117.341564c -4.88  -3.38
iter:   9 12:22:38  -117.341379c -5.42  -3.55
iter:  10 12:23:26  -117.340922c -5.58  -3.66
iter:  11 12:24:14  -117.341099c -5.83  -3.64
iter:  12 12:25:02  -117.340707c -6.25  -3.93
iter:  13 12:25:49  -117.340313c -6.35  -4.08c
iter:  14 12:26:37  -117.340372c -6.38  -4.04c
iter:  15 12:27:38  -117.340257c -6.86  -4.41c
iter:  16 12:28:44  -117.340406c -7.11  -4.39c
iter:  17 12:29:41  -117.340357c -7.51c -4.58c

Converged after 17 iterations.

Dipole moment: (-0.351416, 1.799401, 0.084417) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -200.325011
Potential:      +28.219575
External:        +0.000000
XC:             +58.753374
Entropy (-ST):   -2.182793
Local:           -2.896899
--------------------------
Free energy:   -118.431753
Extrapolated:  -117.340357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35151    1.37762
  0   304     -0.32604    1.26358
  0   305     -0.29487    1.11363
  0   306     -0.27491    1.01428

  1   303     -0.33313    1.29624
  1   304     -0.30114    1.14445
  1   305     -0.29277    1.10325
  1   306     -0.23680    0.82555


Fermi level: -0.27205

No gap

Forces in eV/Ang:
  0 Pd   -0.00088    0.00091    0.03452
  1 Pd    0.01690    0.00171    0.00619
  2 Pd    0.00241    0.00402   -0.01614
  3 Pd   -0.00084    0.00030    0.00286
  4 Pd   -0.00506    0.00237   -0.01534
  5 Pd    0.01699    0.03179   -0.04229
  6 Pd   -0.02002   -0.02160   -0.00192
  7 Pd    0.00236    0.00210   -0.03912
  8 Pd   -0.01630    0.00334    0.03744
  9 Pd    0.00920   -0.00675    0.02455
 10 Pd   -0.00581    0.01025    0.00356
 11 Pd    0.00678   -0.01092    0.02409
 12 Pd    0.00090   -0.00206    0.00151
 13 Pd   -0.00614   -0.00101   -0.01854
 14 Au    0.01283    0.00463   -0.04953
 15 Au    0.01235   -0.02955   -0.01166
 16 Pd   -0.01534    0.00440   -0.00172
 17 Pd    0.00641    0.00401    0.03299
 18 Pd   -0.01372   -0.00069    0.01851
 19 Pd    0.01398    0.00721    0.03226
 20 Au   -0.00172    0.00332    0.05376
 21 Pd   -0.00967    0.00707    0.00605
 22 Au   -0.00436    0.00189    0.00111
 23 Au   -0.01197   -0.02147   -0.02121
 24 Pd   -0.00205    0.00157   -0.01285
 25 Au    0.00146    0.00669   -0.06278
 26 Pd   -0.00345    0.00220   -0.01964
 27 Pd    0.01400   -0.01422    0.00555
 28 Pd    0.01057    0.00738   -0.01296
 29 Pd    0.01516   -0.00320    0.04364
 30 Pd   -0.00528   -0.00993    0.04556
 31 Au   -0.01419    0.01427    0.01130
 32 Pd    0.00115   -0.01720    0.00878
 33 Pd   -0.00096    0.00425   -0.02224
 34 Au    0.02279    0.01160   -0.01612
 35 Au   -0.02149    0.00171   -0.00566
 36 Pd   -0.01670   -0.01747   -0.05366
 37 Pd    0.01035    0.00854   -0.00272
 38 Pd   -0.00153    0.00048   -0.03316
 39 Pd    0.01291    0.00093    0.01758
 40 Pd   -0.00715    0.00859    0.04469

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    | Pd Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      Pd Pd     |  
 |    |Pd Pd     Au Pd    |  
 |    | Pd AuPd   Pd Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd   Pd PdAu   Pd |  
 |    |Pd Pd     Pd Au    |  
 |    |    Pd        Au   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.006739   -0.017929    9.984186    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.951515    1.985752    9.970539    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000895    1.981940   11.985541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.971267   -0.002159   11.984177    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973729    0.019132   14.027708    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.972204    1.989239   14.050712    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988058    1.987455   16.071502    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981474    0.007225   16.085127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962651    0.003075   18.044651    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989910    1.931750   18.041928    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.021202    4.022071    9.978905    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.966689    6.042717    9.996234    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990242    6.039868   11.985979    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977622    4.013441   11.954241    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.992197    3.990528   14.052324    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975302    6.029634   14.035119    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979799    6.031381   16.078673    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995397    4.003575   16.128371    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.912600    4.007842   18.038822    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989996    6.089045   18.038627    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.989210    4.010756   19.849460    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984543   -0.036593    9.977794    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.022533    1.965031    9.836389    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.980497    1.989760   11.946260    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.005451   -0.014152   11.979774    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.014786    0.002147   14.043323    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.002823    1.988668   14.043575    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000760    2.002753   16.078471    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998796   -0.001919   16.050802    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.026627    0.004144   18.027361    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.987945    1.976023   18.011959    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.961998    4.053714    9.829310    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.002110    6.058055    9.968045    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997795    6.031294   11.964664    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999660    4.031030   11.948170    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999904    4.004027   14.051535    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.005208    6.034689   14.046695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.009321    6.017303   16.090832    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984587    4.012677   16.086190    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.076190    4.007035   18.049192    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986611    6.046173   18.030653    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:30:56  -117.689787  -3.15
iter:   2 12:31:42  -124.669301  -2.27  -2.39
iter:   3 12:32:31  -117.627214  -2.74  -1.84
iter:   4 12:33:21  -117.356577  -3.45  -2.56
iter:   5 12:34:09  -117.348847c -4.21  -3.21
iter:   6 12:35:08  -117.347839c -4.99  -3.22
iter:   7 12:35:57  -117.345473c -5.48  -3.53
iter:   8 12:36:45  -117.344509c -5.36  -3.69
iter:   9 12:37:42  -117.344364c -6.03  -3.77
iter:  10 12:38:31  -117.344819c -5.92  -3.84
iter:  11 12:39:18  -117.344754c -6.53  -4.09c
iter:  12 12:40:05  -117.344897c -6.63  -4.15c
iter:  13 12:40:51  -117.344538c -6.53  -4.17c
iter:  14 12:41:39  -117.344610c -7.28  -4.48c
iter:  15 12:42:26  -117.344549c -7.36  -4.55c
iter:  16 12:43:15  -117.344434c -7.58c -4.66c

Converged after 16 iterations.

Dipole moment: (-0.330714, 1.649314, 0.082593) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -201.587107
Potential:      +29.250143
External:        +0.000000
XC:             +58.968865
Entropy (-ST):   -2.181688
Local:           -2.885490
--------------------------
Free energy:   -118.435278
Extrapolated:  -117.344434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35270    1.37745
  0   304     -0.32736    1.26400
  0   305     -0.29657    1.11594
  0   306     -0.27671    1.01714

  1   303     -0.33416    1.29533
  1   304     -0.30337    1.14933
  1   305     -0.29581    1.11216
  1   306     -0.23832    0.82695


Fermi level: -0.27328

No gap

Forces in eV/Ang:
  0 Pd   -0.00278    0.00349    0.02561
  1 Pd    0.00550    0.00280   -0.00115
  2 Pd    0.00913   -0.00298   -0.01279
  3 Pd   -0.00976   -0.00206   -0.00803
  4 Pd   -0.00322    0.00268   -0.01450
  5 Pd   -0.00577    0.00812   -0.00983
  6 Pd   -0.00200   -0.00543   -0.00159
  7 Pd   -0.00179    0.00487    0.00315
  8 Pd    0.00152   -0.00120   -0.00215
  9 Pd    0.00381   -0.00083    0.00891
 10 Pd    0.00056    0.00298   -0.00433
 11 Pd    0.00157   -0.00286    0.01574
 12 Pd    0.00264    0.00808   -0.01101
 13 Pd   -0.00670   -0.00357   -0.02273
 14 Au    0.00584   -0.00600   -0.00143
 15 Au    0.00264   -0.00244    0.00231
 16 Pd   -0.01260    0.00751    0.00267
 17 Pd   -0.00446   -0.00495    0.01664
 18 Pd   -0.00076   -0.00137    0.01055
 19 Pd    0.00672    0.00611    0.01181
 20 Au   -0.00046   -0.00010    0.02310
 21 Pd   -0.00342   -0.00129   -0.00250
 22 Au   -0.00339    0.00320   -0.00038
 23 Au   -0.00090    0.00120   -0.01233
 24 Pd    0.00654   -0.00738   -0.01265
 25 Au    0.00399   -0.00252   -0.01602
 26 Pd    0.00489   -0.00045   -0.01677
 27 Pd    0.00909   -0.01353    0.00844
 28 Pd   -0.00188   -0.00628   -0.00155
 29 Pd    0.00228   -0.00342    0.01118
 30 Pd   -0.00349    0.00257    0.01287
 31 Au   -0.00433    0.00457    0.00385
 32 Pd   -0.00146   -0.00619    0.00223
 33 Pd    0.00080    0.00446   -0.02156
 34 Au    0.00134   -0.00131   -0.00713
 35 Au   -0.00259   -0.00583   -0.00055
 36 Pd   -0.00605    0.00535   -0.02296
 37 Pd    0.01474    0.01569    0.00626
 38 Pd    0.00225   -0.00114    0.00813
 39 Pd    0.00018    0.00121    0.00857
 40 Pd   -0.00403   -0.00090    0.00860

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.386    21.385   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.811    99.811   1.5% ||
Hamiltonian:                                13.097     0.081   0.0% |
 Atomic:                                     2.110     1.233   0.0% |
  XC Correction:                             0.877     0.877   0.0% |
 Calculate atomic Hamiltonians:              7.416     7.416   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 3.427     3.427   0.1% |
LCAO initialization:                        63.058     0.381   0.0% |
 LCAO eigensolver:                           5.223     0.002   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.275     0.275   0.0% |
  Potential matrix:                          4.852     4.852   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              56.221    56.221   0.9% |
 Set positions (LCAO WFS):                   1.233     0.246   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.690     0.690   0.0% |
  ST tci:                                    0.227     0.227   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.495     0.495   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                6253.416   356.377   5.5% |-|
 Davidson:                                5095.298  1019.715  15.7% |-----|
  Apply H:                                 518.116   505.710   7.8% |--|
   HMM T:                                   12.406    12.406   0.2% |
  Subspace diag:                           873.486     0.037   0.0% |
   calc_h_matrix:                          639.611   135.597   2.1% ||
    Apply H:                               504.014   491.262   7.6% |--|
     HMM T:                                 12.752    12.752   0.2% |
   diagonalize:                             18.204    18.204   0.3% |
   rotate_psi:                             215.633   215.633   3.3% ||
  calc. matrices:                         1860.198   836.299  12.9% |----|
   Apply H:                               1023.898   998.676  15.4% |-----|
    HMM T:                                  25.223    25.223   0.4% |
  diagonalize:                             435.197   435.197   6.7% |--|
  rotate_psi:                              388.587   388.587   6.0% |-|
 Density:                                  500.261     0.008   0.0% |
  Atomic density matrices:                   2.844     2.844   0.0% |
  Mix:                                     193.115   193.115   3.0% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          304.166   304.158   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              282.128     1.744   0.0% |
  Atomic:                                   55.973    37.373   0.6% |
   XC Correction:                           18.600    18.600   0.3% |
  Calculate atomic Hamiltonians:           150.753   150.753   2.3% ||
  Communicate:                               0.281     0.281   0.0% |
  Poisson:                                   1.077     1.077   0.0% |
  XC 3D grid:                               72.300    72.300   1.1% |
 Orthonormalize:                            19.353     0.003   0.0% |
  calc_s_matrix:                             2.947     2.947   0.0% |
  inverse-cholesky:                          0.293     0.293   0.0% |
  projections:                              10.830    10.830   0.2% |
  rotate_psi_s:                              5.280     5.280   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.764    32.764   0.5% |
-------------------------------------------------------------------
Total:                                              6484.066 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:43:32 2023
